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Chemical ID: 4352759
Chemical ID:
4352759
Name [?]:
None
SMILES [?]:
CCCn1c2ccccc2c3c1nc(nn3)SC(CC)C(=O)Nc4ccccc4C#N
InChi [?]:
InChI=1/C23H22N6OS/c1-3-13-29-18-12-8-6-10-16(18)20-21(29)26-23(28-27-20)31-19(4-2)22(30)25-17-11-7-5-9-15(17)14-24/h5-12,19H,3-4,13H2,1-2H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,20,2,19,27,8,26,7,28,9,25,6,3,30,29,10,24,5,18,11,12,21,14,31,23,13,16,15,4,22,17/rA:31cCCCNCCCCCCCCNCNNSCCCCONCCCCCCCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s13;d14;d11s15;s14;s17;s18;s19;s18;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N6OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9433 |
Area: | 668.766 |
Solvation: | -2.77587 |
Coulombic: | -44.9599 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.9 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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